Spectrum MoNA003265 for p-Coumaric acid

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
NGSWKAQJJWESNS-ZZXKWVIFSA-N
C9H8O3
164.04734411599998
O=C(O)C=CC1=CC=C(O)C=C1

Mass Spectral Metadata

NameValue
LC-ESI-QFT
Q Exactive Orbitrap Thermo Scientific
Stepped (NCE 20-30-40%)
3.6 min
Phenomenex Kinetex PFP, 100Å (2.6 µm, 2.1 mm X 150 mm)
C9H8O3
40 C
120-1700
West Coast Metabolomics Center, UC Davis
Liquid Chromatography (LC)
MS2
Electrospray Ionization (ESI)
negative
0.4480827553471592
0.18032176596468416
163.0391
[M-H]-
5.937937586724222 ppm
-9.68115999995689E-4 Da